MMsINC Database Search


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MMsINC code: MMs00607800

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(CCn1c2c(nc1-c1ccc(OC)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H20N2O2/c1-25-18-13-11-17(12-14-18)22-23-20-9-5-6-10-21(20)24(22)15-16-26-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.27935	SlogP: 5.0573	Reactive groups: 0

Topological Properties
Globularity: 0.0816145	Sterimol/B1: 2.48572	Sterimol/B2: 3.78835	Sterimol/B3: 4.02468
Sterimol/B4: 11.421	Sterimol/L: 15.1001

Surface and Volume Properties
Accessible surface: 623.06	Positive charged surface: 382.344	Negative charged surface: 240.716	Volume: 343.25
Hydrophobic surface: 586.924	Hydrophilic surface: 36.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.